[4-[4,5-Dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate
| Internal ID | 9c05ca53-33e7-4ccc-b6ef-bdce083c08c7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H46O21/c1-14-25(44)29(48)33(57-34-30(49)28(47)26(45)21(12-37)53-34)36(52-14)56-32-27(46)22(13-51-23(42)8-4-15-2-6-17(38)19(40)10-15)54-35(31(32)50)55-24(43)9-5-16-3-7-18(39)20(41)11-16/h2-4,6-8,10-11,14,21-22,25-41,44-50H,5,9,12-13H2,1H3 |
| InChI Key | QAZBLEPVKAWDSG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H46O21 |
| Molecular Weight | 814.70 g/mol |
| Exact Mass | 814.25315847 g/mol |
| Topological Polar Surface Area (TPSA) | 342.00 Ų |
| XlogP | -2.10 |
| There are no found synonyms. |
![2D Structure of [4-[4,5-Dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/20b97b40-86f9-11ee-a0a6-f71d3fccf150.jpg "2D Structure of [4-[4,5-Dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.77% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.43% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.98% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.59% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.88% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.17% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.11% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 91.75% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.44% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.19% | 86.92% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 89.18% | 80.78% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.10% | 95.93% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.52% | 97.36% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.56% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.51% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.51% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.12% | 92.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.75% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.67% | 95.50% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.58% | 96.37% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.22% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Caryopteris incana |
| PubChem | 162965711 |
| LOTUS | LTS0096168 |
| wikiData | Q105139357 |